Information card for entry 7244960

Structure parameters

• Formula: C15 H15 Cl N2 O3
• Calculated formula: C15 H15 Cl N2 O3
• SMILES: C1(=O)NC2(C(=O)N1C(=O)c1ccc(cc1)Cl)CCCCC2
• Title of publication: Unravelling conformational and crystal packing preferences of cyclohexane-5-spirohydantoin derivatives incorporating a halogenated benzoyl group
• Authors of publication: Lazić, Anita; Radovanović, Lidija; Gak Simić, Kristina; Rogan, Jelena; Janjić, Goran; Trišović, Nemanja; Đorđević, Ivana
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 6.2836 ± 0.0013 Å
• b: 10.928 ± 0.002 Å
• c: 12.159 ± 0.002 Å
• α: 108.19 ± 0.03°
• β: 99.76 ± 0.03°
• γ: 104.73 ± 0.03°
• Cell volume: 738.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0821
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1157
• Weighted residual factors for all reflections included in the refinement: 0.1288
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No